5QB2

OXA-48 IN COMPLEX WITH COMPOUND 38

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	90.035, 108.693, 124.094
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.320 - 1.750
Rwork	0.175
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.007
RMSD bond angle	0.874
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.320	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.086	1.003
Rmeas	0.090	1.080
Number of reflections		93019
<I/σ(I)>	14.79	2.04
Completeness [%]	99.7
Redundancy	7.4	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES pH 7.5, 8-11% PEG 8000 and 4-8% 1-butanol